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CIF file

# This CIF file was created by TO_anneal version 1.007

data_23_1_12_bgbmin.cif
# energy = 0.394916
#FD = 32.60 T-atoms/1000 Angstroms^3

_cell_length_a           7.0920
_cell_length_b           7.0862
_cell_length_c           4.8831
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 2 2 2'
_symmetry_Int_Tables_number 23

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12980 0.19676 0.30782
O O_11_1 0.50000 0.50000 0.24854
O O_11_2 0.19100 0.31075 0.02269
O O_11_3 0.50000 0.17575 0.00000

_iza_sc_Energy_eV_TO2 = 0.394916

_iza_sc_FrameworkDensity = 32.599698

_iza_sc_avgTD10 = 1276.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 76 115 160 215 276 347 424 511 604 707 816

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 11 7.092001680 7.086190565 4.883090264 0.129800132 0.196759829 0.307820956 0.248539044 0.190999333 0.310747228 0.022686923 0.175753662 0.394915532
# Graph Descriptor
# 23
# 1
# 0 
# 3
# 0 9 0
# 0 13 0
# 0 16 0

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23_1_12 Dupes Run TOTOPOL

CIF file